Table 3. Total Energy, the Energy of HOMO and LUMO, Energy Gap, Ionization Energy (I, eV), Electron Affinity (A, eV), Absolute Electronegativities, (χ, eV), Absolute Hardness (η, eV), Global Softness (S, eV–1) Chemical Potential (V, eV–1) of 9a–h Compounds Using B3LYP/6-311G**.
| parameter | 9a | 9b | 9c | 9d | 9e | 9f | 9g | 9h |
|---|---|---|---|---|---|---|---|---|
| ET, a.u. | –1218.75 | –1678.37 | –3792.29 | –1258.075 | –1423.30 | –1430.71 | –2137.98 | –6365.82 |
| EHOMO, a.u. | –0.2327 | –0.2382 | –0.2377 | –0.2305 | –0.2466 | –0.2086 | –0.2431 | –0.2422 |
| ELUMO, a.u. | –0.0988 | –0.1068 | –0.1063 | –0.0971 | –0.1154 | –0.0803 | –0.1127 | –0.1116 |
| Eg, eV | 3.6425 | 3.5764 | 3.5759 | 3.6300 | 3.5685 | 3.4937 | 3.5481 | 3.5541 |
| I, eV | 6.3321 | 6.4821 | 6.4693 | 6.2734 | 6.7096 | 5.6774 | 6.6143 | 6.5898 |
| A, eV | 2.6896 | 2.9057 | 2.8934 | 2.6433 | 3.1410 | 2.1837 | 3.0662 | 3.0357 |
| χ, eV | 4.5109 | 4.6939 | 4.6813 | 4.4583 | 4.9253 | 3.9306 | 4.8403 | 4.8128 |
| η, eV | 1.9769 | 1.7882 | 1.7879 | 1.8150 | 1.7843 | 1.7468 | 1.7741 | 1.7771 |
| S, eV | 0.2745 | 0.2796 | 0.2797 | 0.2755 | 0.2802 | 0.2862 | 0.2818 | 0.2814 |
| V, eV | –4.5109 | –4.6939 | –4.6813 | –4.4583 | –4.9253 | –3.9306 | –4.8403 | –4.8128 |